CID 502618

Schembl6801767

Structural Information

Molecular Formula
C12H14O4S
SMILES
CC1=C(C(=O)C(=C(C1=O)C)SCCC(=O)O)C
InChI
InChI=1S/C12H14O4S/c1-6-7(2)11(16)12(8(3)10(6)15)17-5-4-9(13)14/h4-5H2,1-3H3,(H,13,14)
InChIKey
XCUBPAHMWSOZGI-UHFFFAOYSA-N
Compound name
3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

254.06128 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.06856 151.5
[M+Na]+ 277.05050 160.7
[M-H]- 253.05400 154.6
[M+NH4]+ 272.09510 169.2
[M+K]+ 293.02444 157.2
[M+H-H2O]+ 237.05854 146.3
[M+HCOO]- 299.05948 167.1
[M+CH3COO]- 313.07513 194.5
[M+Na-2H]- 275.03595 149.6
[M]+ 254.06073 156.4
[M]- 254.06183 156.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe